5-[[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2-methoxybenzoic acid

C15H17N3O4S3 — CID 2440783

IUPAC5-[[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2-methoxybenzoic acid
SMILESCCSc1nnc(SCC(=O)NCc2ccc(OC)c(C(=O)O)c2)s1
InChIInChI=1S/C15H17N3O4S3/c1-3-23-14-17-18-15(25-14)24-8-12(19)16-7-9-4-5-11(22-2)10(6-9)13(20)21/h4-6H,3,7-8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyYJCWHWGRIISMGA-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.77
Rot. Bonds9

About 5-[[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2-methoxybenzoic acid

5-[[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2-methoxybenzoic acid (PubChem CID 2440783) has the molecular formula C15H17N3O4S3 and a molecular weight of 399.52 g/mol. Its IUPAC name is 5-[[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2-methoxybenzoic acid
PubChem CID2440783
Molecular FormulaC15H17N3O4S3
Molecular Weight399.52 g/mol
Exact Mass399.04
IUPAC Name5-[[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2-methoxybenzoic acid
SMILESCCSc1nnc(SCC(=O)NCc2ccc(OC)c(C(=O)O)c2)s1
InChIInChI=1S/C15H17N3O4S3/c1-3-23-14-17-18-15(25-14)24-8-12(19)16-7-9-4-5-11(22-2)10(6-9)13(20)21/h4-6H,3,7-8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyYJCWHWGRIISMGA-UHFFFAOYSA-N
XLogP2.77
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 7692216
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2482860
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2542629
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709
2-(3,4-dimethoxyphenyl)-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 42448358
N-[(4-methoxyphenyl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 763193
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2661368
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9454278
5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid
CID 71900117
5-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]-2-methoxybenzoic acid
CID 154795566
5-[[(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384674
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2608166

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2-methoxybenzoic acid (CID 2440783) is 5-[[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2-methoxybenzoic acid is CCSc1nnc(SCC(=O)NCc2ccc(OC)c(C(=O)O)c2)s1.
What is the InChIKey of 5-[[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2-methoxybenzoic acid?
The InChIKey is YJCWHWGRIISMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S3/c1-3-23-14-17-18-15(25-14)24-8-12(19)16-7-9-4-5-11(22-2)10(6-9)13(20)21/h4-6H,3,7-8H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 5-[[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2-methoxybenzoic acid?
5-[[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2-methoxybenzoic acid has a molecular weight of 399.52 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 2440783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).